| CAS Number | 183320-12-9 |
| Catalog Number | AG0027I3(AGN-PC-022OVX) |
| Chemical Name | Didesmethyl Erlotinib Hydrochloride Salt |
| IUPAC Name | 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride |
| InChI | InChI=1S/C20H19N3O4.ClH/c1-2-14-4-3-5-15(10-14)23-20-16-11-18(26-8-6-24)19(27-9-7-25)12-17(16)21-13-22-20;/h1,3-5,10-13,24-25H,6-9H2,(H,21,22,23);1H |
| InChI Key | CUXTVYBENQCZOP-UHFFFAOYSA-N |
| MDL Number | MFCD08063731 |
| Molecular Formula | C20H20ClN3O4 |
| Molecular Weight | 401.8435 |
| SMILES | Cl.OCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCO |
| Synonyms | Didesmethyl Erlotinib Hydrochloride Salt,
183320-12-9,
Didesmethyl Erlotinib,
SCHEMBL1507714,
CTK8F1286,
DTXSID50596529,
DIDESMETHYL ERLOTINIB HCL SALT,
AKOS030254417,
RT-012318,
FT-0666696,
J-011735,
2-[[4-[(3-Ethynylphenyl)amino]-6-(2-hydroxyethoxy)-7-quinazolinyl]oxy]-ethanol HCl,
2,2 inverted exclamation mark -[[4-[(3-Ethynylphenyl)amino]-6,7-quinazolinediyl]bis(oxy)]bis-ethanol Monohydrochloride,
2,2'-{[4-(3-Ethynylanilino)quinazoline-6,7-diyl]bis(oxy)}di(ethan-1-ol)--hydrogen chloride (1/1),
Ethanol, 2-[[4-[(3-ethynylphenyl)amino]-6-(2-hydroxyethoxy)-7-quinazolinyl]oxy]-, hydrochloride (1:1),
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| Complexity | 497 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 401.114g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 401.847g/mol |
| Monoisotopic Mass | 401.114g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 96.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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